(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C64H91N3O6 — CID 163087452

IUPAC(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc([C@H]7CCOC8(CCCCC8)C7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C64H91N3O6/c1-58(2)57(73-58)48(69)34-59(3)23-17-42-36-66-53-45(31-39-29-43(40-15-11-9-12-16-40)32-44(30-39)41-20-28-72-64(33-41)21-13-10-14-22-64)37-67(54(42)53)38-46-51-52(59)47(68)35-63(51,7)62(6)25-18-49-60(4,26-27-65-8)50(70)19-24-61(49,5)56(62)55(46)71/h29-30,32,36-37,40-41,46,48-49,55-57,65-66,69,71H,9-28,31,33-35,38H2,1-8H3/t41-,46+,48+,49-,55+,56+,57+,59-,60-,61+,62-,63-/m0/s1
InChIKeyFDTGZYATKRGZNN-FMKAYSGXSA-N
MW998.45 g/mol
LogP12.37
Rot. Bonds10

About (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 163087452) has the molecular formula C64H91N3O6 and a molecular weight of 998.45 g/mol. Its IUPAC name is (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

Compound Name(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
PubChem CID163087452
Molecular FormulaC64H91N3O6
Molecular Weight998.45 g/mol
Exact Mass997.69
IUPAC Name(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc([C@H]7CCOC8(CCCCC8)C7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C64H91N3O6/c1-58(2)57(73-58)48(69)34-59(3)23-17-42-36-66-53-45(31-39-29-43(40-15-11-9-12-16-40)32-44(30-39)41-20-28-72-64(33-41)21-13-10-14-22-64)37-67(54(42)53)38-46-51-52(59)47(68)35-63(51,7)62(6)25-18-49-60(4,26-27-65-8)50(70)19-24-61(49,5)56(62)55(46)71/h29-30,32,36-37,40-41,46,48-49,55-57,65-66,69,71H,9-28,31,33-35,38H2,1-8H3/t41-,46+,48+,49-,55+,56+,57+,59-,60-,61+,62-,63-/m0/s1
InChIKeyFDTGZYATKRGZNN-FMKAYSGXSA-N
XLogP12.37
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.45
LogP ≤ 512.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The IUPAC name of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 163087452) is (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.
What is the SMILES notation for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The canonical SMILES for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc([C@H]7CCOC8(CCCCC8)C7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The InChIKey is FDTGZYATKRGZNN-FMKAYSGXSA-N. The full InChI is InChI=1S/C64H91N3O6/c1-58(2)57(73-58)48(69)34-59(3)23-17-42-36-66-53-45(31-39-29-43(40-15-11-9-12-16-40)32-44(30-39)41-20-28-72-64(33-41)21-13-10-14-22-64)37-67(54(42)53)38-46-51-52(59)47(68)35-63(51,7)62(6)25-18-49-60(4,26-27-65-8)50(70)19-24-61(49,5)56(62)55(46)71/h29-30,32,36-37,40-41,46,48-49,55-57,65-66,69,71H,9-28,31,33-35,38H2,1-8H3/t41-,46+,48+,49-,55+,56+,57+,59-,60-,61+,62-,63-/m0/s1.
What are the key properties of (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
(1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 998.45 g/mol, XLogP of 12.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-[(4S)-1-oxaspiro[5.5]undecan-4-yl]phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 163087452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).