methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 99573719

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

About methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 99573719) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 CID99573719
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Namemethyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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]4CCCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C29H46O6/c1-17(10-15-24(32)33-6)22-13-14-23-21-12-11-20-9-7-8-16-28(20,4)25(21)26(34-18(2)30)27(29(22,23)5)35-19(3)31/h17,20-23,25-27H,7-16H2,1-6H3/t17-,20+,21-,22+,23-,25+,26+,27-,28-,29+/m0/s1
InChIKeyIQSIHGTXMZKONQ-UBJQIKGNSA-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 (4R)-4-[(5R,8R,9R,10S,11R,12S,13S,14R,17S)-11,12-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 125030738
methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 125029398
methyl (4S)-4-[(5S,8S,9S,10S,12S,13R,14R,17R)-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 11888204
methyl (4S)-4-[(5S,10S,12S,13R,17R)-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 2754263
methyl (4S)-4-[(5S,8R,9R,10S,12S,13R,14R,17R)-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 7173421
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-[(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-[(5R,8S,9S,10S,11S,13R,14S,17R)-11-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99571783
ethane;methyl (4R)-4-(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 145213930
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-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 99573719) is methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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]4CCCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 IQSIHGTXMZKONQ-UBJQIKGNSA-N. The full InChI is InChI=1S/C29H46O6/c1-17(10-15-24(32)33-6)22-13-14-23-21-12-11-20-9-7-8-16-28(20,4)25(21)26(34-18(2)30)27(29(22,23)5)35-19(3)31/h17,20-23,25-27H,7-16H2,1-6H3/t17-,20+,21-,22+,23-,25+,26+,27-,28-,29+/m0/s1.
What are the key properties of methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-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 99573719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).