methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H46O6 — CID 99601374

IUPACmethyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C29H46O6/c1-17(7-12-26(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)27(22)25(35-19(3)31)16-29(23,24)5/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21+,22-,23+,24-,25+,27+,28-,29+/m0/s1
InChIKeyRRZITORCNOSKDV-LSLCVULISA-N
MW490.68 g/mol
LogP5.71
Rot. Bonds6

About methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 99601374) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID99601374
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Namemethyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C29H46O6/c1-17(7-12-26(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)27(22)25(35-19(3)31)16-29(23,24)5/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21+,22-,23+,24-,25+,27+,28-,29+/m0/s1
InChIKeyRRZITORCNOSKDV-LSLCVULISA-N
XLogP5.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,13R,14R,17S)-3-acetyloxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030299
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035903
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
[(8S,9S,10S,13S,14S,17S)-11-acetyloxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22295968
methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 45044689
methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,12S,13S,14R,17S)-3-acetyloxy-11,12-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031573
methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 125028966
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915631

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 99601374) is methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C.
What is the InChIKey of methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RRZITORCNOSKDV-LSLCVULISA-N. The full InChI is InChI=1S/C29H46O6/c1-17(7-12-26(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)27(22)25(35-19(3)31)16-29(23,24)5/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21+,22-,23+,24-,25+,27+,28-,29+/m0/s1.
What are the key properties of methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 490.68 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 99601374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).