cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C32H46O5 — CID 121354417

IUPACcyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)OC1CCCCCCC1)C1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C32H46O5/c1-20(11-14-29(36)37-23-9-7-5-4-6-8-10-23)24-12-13-25-30-26(19-28(35)32(24,25)3)31(2)16-15-22(33)17-21(31)18-27(30)34/h18,20,23-26,30H,4-17,19H2,1-3H3/t20-,24?,25+,26+,30+,31+,32-/m1/s1
InChIKeyHWBDHUGUZXSQPF-KTDVFSNTSA-N
MW510.72 g/mol
LogP6.56
Rot. Bonds5

About cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 121354417) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namecyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID121354417
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Namecyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)OC1CCCCCCC1)C1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C32H46O5/c1-20(11-14-29(36)37-23-9-7-5-4-6-8-10-23)24-12-13-25-30-26(19-28(35)32(24,25)3)31(2)16-15-22(33)17-21(31)18-27(30)34/h18,20,23-26,30H,4-17,19H2,1-3H3/t20-,24?,25+,26+,30+,31+,32-/m1/s1
InChIKeyHWBDHUGUZXSQPF-KTDVFSNTSA-N
XLogP6.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284109
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate
CID 10114181
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 85243400
methyl (4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11224860
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 9-oxononanoate
CID 101115139
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54170027
methyl (4S)-4-[(5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124914677
(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427461
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284120

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 121354417) is cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OC1CCCCCCC1)C1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is HWBDHUGUZXSQPF-KTDVFSNTSA-N. The full InChI is InChI=1S/C32H46O5/c1-20(11-14-29(36)37-23-9-7-5-4-6-8-10-23)24-12-13-25-30-26(19-28(35)32(24,25)3)31(2)16-15-22(33)17-21(31)18-27(30)34/h18,20,23-26,30H,4-17,19H2,1-3H3/t20-,24?,25+,26+,30+,31+,32-/m1/s1.
What are the key properties of cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 510.72 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (4R)-4-[(8R,9S,10R,13R,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 121354417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).