4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate

C41H50O6S — CID 58587603

IUPAC4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)OCCC1(S)C2CC3CC(C2)CC1C3
InChIInChI=1S/C41H50O6S/c1-40-16-15-33-32-10-8-31(46-39(44)27-5-3-2-4-6-27)24-28(32)7-9-34(33)35(40)11-12-36(40)47-38(43)14-13-37(42)45-18-17-41(48)29-20-25-19-26(22-29)23-30(41)21-25/h2-6,8,10,24-26,29-30,33-36,48H,7,9,11-23H2,1H3/t25?,26?,29?,30?,33-,34-,35+,36+,40+,41?/m1/s1
InChIKeyRHTIFZOFVHPDIL-QXQYURLDSA-N
MW670.91 g/mol
LogP8.51
Rot. Bonds9

About 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate

4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate (PubChem CID 58587603) has the molecular formula C41H50O6S and a molecular weight of 670.91 g/mol. Its IUPAC name is 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate
PubChem CID58587603
Molecular FormulaC41H50O6S
Molecular Weight670.91 g/mol
Exact Mass670.33
IUPAC Name4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)OCCC1(S)C2CC3CC(C2)CC1C3
InChIInChI=1S/C41H50O6S/c1-40-16-15-33-32-10-8-31(46-39(44)27-5-3-2-4-6-27)24-28(32)7-9-34(33)35(40)11-12-36(40)47-38(43)14-13-37(42)45-18-17-41(48)29-20-25-19-26(22-29)23-30(41)21-25/h2-6,8,10,24-26,29-30,33-36,48H,7,9,11-23H2,1H3/t25?,26?,29?,30?,33-,34-,35+,36+,40+,41?/m1/s1
InChIKeyRHTIFZOFVHPDIL-QXQYURLDSA-N
XLogP8.51
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.91
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate with MolForge

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Related Compounds

4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate
CID 142965150
[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
4-O-[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 1-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 58587598
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 24837845
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8R,9S,13S,14S,17S)-17-[[(5S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 90674746
[(13S)-17-[2-[2-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 22815305
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate;[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate;[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 158510119
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103

Frequently Asked Questions

What is the IUPAC name of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate?
The IUPAC name of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate (CID 58587603) is 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate.
What is the SMILES notation for 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate?
The canonical SMILES for 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate is C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)OCCC1(S)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate?
The InChIKey is RHTIFZOFVHPDIL-QXQYURLDSA-N. The full InChI is InChI=1S/C41H50O6S/c1-40-16-15-33-32-10-8-31(46-39(44)27-5-3-2-4-6-27)24-28(32)7-9-34(33)35(40)11-12-36(40)47-38(43)14-13-37(42)45-18-17-41(48)29-20-25-19-26(22-29)23-30(41)21-25/h2-6,8,10,24-26,29-30,33-36,48H,7,9,11-23H2,1H3/t25?,26?,29?,30?,33-,34-,35+,36+,40+,41?/m1/s1.
What are the key properties of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate?
4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate has a molecular weight of 670.91 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(2-sulfanyl-2-adamantyl)ethyl] butanedioate is sourced from PubChem (CID 58587603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).