(3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone

C63H109N9O12 — CID 166642447

IUPAC(3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone
SMILESCC[C@H](C)[C@H]1C(=O)O[C@H](CCC(C)C)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCC(C)C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](CCC(C)C)C(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N1C
InChIInChI=1S/C63H109N9O12/c1-17-42(10)52-63(83)84-51(34-30-41(8)9)61(81)70-35-21-18-24-47(70)55(75)65-45(31-27-38(2)3)57(77)67(14)48(33-29-40(6)7)58(78)69(16)53(44(12)73)62(82)72-37-23-20-25-49(72)59(79)66(13)46(32-28-39(4)5)54(74)64-43(11)56(76)71-36-22-19-26-50(71)60(80)68(52)15/h38-53,73H,17-37H2,1-16H3,(H,64,74)(H,65,75)/t42-,43-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-/m0/s1
InChIKeyMKWDSBQRULFCIE-TYSZULMKSA-N
MW1184.62 g/mol
LogP5.52
Rot. Bonds15

About (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone

(3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone (PubChem CID 166642447) has the molecular formula C63H109N9O12 and a molecular weight of 1184.62 g/mol. Its IUPAC name is (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone.

Molecular Properties

Compound Name(3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone
PubChem CID166642447
Molecular FormulaC63H109N9O12
Molecular Weight1184.62 g/mol
Exact Mass1183.82
IUPAC Name(3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone
SMILESCC[C@H](C)[C@H]1C(=O)O[C@H](CCC(C)C)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCC(C)C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](CCC(C)C)C(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N1C
InChIInChI=1S/C63H109N9O12/c1-17-42(10)52-63(83)84-51(34-30-41(8)9)61(81)70-35-21-18-24-47(70)55(75)65-45(31-27-38(2)3)57(77)67(14)48(33-29-40(6)7)58(78)69(16)53(44(12)73)62(82)72-37-23-20-25-49(72)59(79)66(13)46(32-28-39(4)5)54(74)64-43(11)56(76)71-36-22-19-26-50(71)60(80)68(52)15/h38-53,73H,17-37H2,1-16H3,(H,64,74)(H,65,75)/t42-,43-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-/m0/s1
InChIKeyMKWDSBQRULFCIE-TYSZULMKSA-N
XLogP5.52
TPSA246.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.62
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone?
The IUPAC name of (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone (CID 166642447) is (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone.
What is the SMILES notation for (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone?
The canonical SMILES for (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone is CC[C@H](C)[C@H]1C(=O)O[C@H](CCC(C)C)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CCC(C)C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](CCC(C)C)C(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N1C.
What is the InChIKey of (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone?
The InChIKey is MKWDSBQRULFCIE-TYSZULMKSA-N. The full InChI is InChI=1S/C63H109N9O12/c1-17-42(10)52-63(83)84-51(34-30-41(8)9)61(81)70-35-21-18-24-47(70)55(75)65-45(31-27-38(2)3)57(77)67(14)48(33-29-40(6)7)58(78)69(16)53(44(12)73)62(82)72-37-23-20-25-49(72)59(79)66(13)46(32-28-39(4)5)54(74)64-43(11)56(76)71-36-22-19-26-50(71)60(80)68(52)15/h38-53,73H,17-37H2,1-16H3,(H,64,74)(H,65,75)/t42-,43-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-/m0/s1.
What are the key properties of (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone?
(3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone has a molecular weight of 1184.62 g/mol, XLogP of 5.52, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,16S,19S,22S,29S,32S,35S,38S)-6-[(2S)-butan-2-yl]-29-[(1R)-1-hydroxyethyl]-7,16,20,30,33-pentamethyl-3,19,32,35-tetrakis(3-methylbutyl)-4-oxa-1,7,14,17,20,27,30,33,36-nonazatetracyclo[36.4.0.09,14.022,27]dotetracontane-2,5,8,15,18,21,28,31,34,37-decone is sourced from PubChem (CID 166642447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).