methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H42O9S — CID 23259499

IUPACmethyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)O)[C@]12C
InChIInChI=1S/C27H42O9S/c1-15(6-9-24(30)34-5)19-7-8-20-25-21(14-23(27(19,20)4)36-37(31,32)33)26(3)11-10-18(35-16(2)28)12-17(26)13-22(25)29/h15,17-21,23,25H,6-14H2,1-5H3,(H,31,32,33)/t15-,17+,18-,19-,20+,21+,23+,25+,26+,27-/m1/s1
InChIKeyVUCJIPBZPFGCGF-RZNRKWMFSA-N
MW542.69 g/mol
LogP4.14
Rot. Bonds7

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

methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 23259499) has the molecular formula C27H42O9S and a molecular weight of 542.69 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID23259499
Molecular FormulaC27H42O9S
Molecular Weight542.69 g/mol
Exact Mass542.25
IUPAC Namemethyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)O)[C@]12C
InChIInChI=1S/C27H42O9S/c1-15(6-9-24(30)34-5)19-7-8-20-25-21(14-23(27(19,20)4)36-37(31,32)33)26(3)11-10-18(35-16(2)28)12-17(26)13-22(25)29/h15,17-21,23,25H,6-14H2,1-5H3,(H,31,32,33)/t15-,17+,18-,19-,20+,21+,23+,25+,26+,27-/m1/s1
InChIKeyVUCJIPBZPFGCGF-RZNRKWMFSA-N
XLogP4.14
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
(4S)-4-[(3R,5S,8S,9S,10S,12S,13R,14R,17R)-3,12-diacetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888297
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-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 6428113
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-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 124897018
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-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 9499563
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-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 99572931
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-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 9499567
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-ethoxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 101008785
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126456186
methyl (4S)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573106
methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate
CID 171354106

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 23259499) is methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is VUCJIPBZPFGCGF-RZNRKWMFSA-N. The full InChI is InChI=1S/C27H42O9S/c1-15(6-9-24(30)34-5)19-7-8-20-25-21(14-23(27(19,20)4)36-37(31,32)33)26(3)11-10-18(35-16(2)28)12-17(26)13-22(25)29/h15,17-21,23,25H,6-14H2,1-5H3,(H,31,32,33)/t15-,17+,18-,19-,20+,21+,23+,25+,26+,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 542.69 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 23259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).