(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione

C63H94N6O6S2 — CID 122644953

IUPAC(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C34C=CC5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(CCSSCn2c(=O)n3n(c2=O)C25C=CC36[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]6[C@@]2(C)CC[C@H](O)C5)c(=O)n14
InChIInChI=1S/C63H94N6O6S2/c1-38(2)40(5)13-15-42(7)46-17-19-48-56(46,9)25-23-50-58(11)27-21-44(70)35-60(58)29-31-62(48,50)68-53(73)64(52(72)66(60)68)33-34-76-77-37-65-54(74)67-61-30-32-63(69(67)55(65)75)49-20-18-47(43(8)16-14-41(6)39(3)4)57(49,10)26-24-51(63)59(61,12)28-22-45(71)36-61/h13-16,29-32,38-51,70-71H,17-28,33-37H2,1-12H3/b15-13+,16-14+/t40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,56+,57+,58+,59+,60?,61?,62?,63?/m0/s1
InChIKeyGMHKSOTWDFWMOE-VQBKQAMSSA-N
MW1095.61 g/mol
LogP10.88
Rot. Bonds14

About (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione

(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione (PubChem CID 122644953) has the molecular formula C63H94N6O6S2 and a molecular weight of 1095.61 g/mol. Its IUPAC name is (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione.

Molecular Properties

Compound Name(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
PubChem CID122644953
Molecular FormulaC63H94N6O6S2
Molecular Weight1095.61 g/mol
Exact Mass1094.67
IUPAC Name(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C34C=CC5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(CCSSCn2c(=O)n3n(c2=O)C25C=CC36[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]6[C@@]2(C)CC[C@H](O)C5)c(=O)n14
InChIInChI=1S/C63H94N6O6S2/c1-38(2)40(5)13-15-42(7)46-17-19-48-56(46,9)25-23-50-58(11)27-21-44(70)35-60(58)29-31-62(48,50)68-53(73)64(52(72)66(60)68)33-34-76-77-37-65-54(74)67-61-30-32-63(69(67)55(65)75)49-20-18-47(43(8)16-14-41(6)39(3)4)57(49,10)26-24-51(63)59(61,12)28-22-45(71)36-61/h13-16,29-32,38-51,70-71H,17-28,33-37H2,1-12H3/b15-13+,16-14+/t40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,56+,57+,58+,59+,60?,61?,62?,63?/m0/s1
InChIKeyGMHKSOTWDFWMOE-VQBKQAMSSA-N
XLogP10.88
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.61
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-pyridin-2-yl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 101483696
[5-(5,6-dimethylhept-3-en-2-yl)-13-hydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-16-yl]-(2-methoxyphenyl)methanone
CID 74950930
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-18-oxapentacyclo[13.2.1.01,9.02,6.010,15]octadec-16-en-13-ol
CID 6475766
(1S,2R,5S,6R,9R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 125032220
(1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977491
(2R,5R,6R,9R,10R,13S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 91056214
(1R,2S,5R,6R,9R,10R,13S,15R)-5-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977485
(5R,6R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 78324980
(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
CID 23239486
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725
(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 156818354
15-(5,6-dimethylhept-3-en-2-yl)-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
CID 163111592

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
The IUPAC name of (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione (CID 122644953) is (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione.
What is the SMILES notation for (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
The canonical SMILES for (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C34C=CC5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(CCSSCn2c(=O)n3n(c2=O)C25C=CC36[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]6[C@@]2(C)CC[C@H](O)C5)c(=O)n14.
What is the InChIKey of (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
The InChIKey is GMHKSOTWDFWMOE-VQBKQAMSSA-N. The full InChI is InChI=1S/C63H94N6O6S2/c1-38(2)40(5)13-15-42(7)46-17-19-48-56(46,9)25-23-50-58(11)27-21-44(70)35-60(58)29-31-62(48,50)68-53(73)64(52(72)66(60)68)33-34-76-77-37-65-54(74)67-61-30-32-63(69(67)55(65)75)49-20-18-47(43(8)16-14-41(6)39(3)4)57(49,10)26-24-51(63)59(61,12)28-22-45(71)36-61/h13-16,29-32,38-51,70-71H,17-28,33-37H2,1-12H3/b15-13+,16-14+/t40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,56+,57+,58+,59+,60?,61?,62?,63?/m0/s1.
What are the key properties of (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione has a molecular weight of 1095.61 g/mol, XLogP of 10.88, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-[2-[[(2R,5R,6R,9R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-hydroxy-6,10-dimethyl-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-18-yl]methyldisulfanyl]ethyl]-13-hydroxy-6,10-dimethyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione is sourced from PubChem (CID 122644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).