methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate

C31H38O12 — CID 171381794

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2c(O)ccc3c2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H38O12/c1-14(32)39-25-26(40-15(2)33)28(41-16(3)34)30(43-27(25)29(37)38-5)42-24-20-7-6-19-18(17(20)8-10-22(24)35)12-13-31(4)21(19)9-11-23(31)36/h8,10,18-19,21,25-28,30,35H,6-7,9,11-13H2,1-5H3/t18-,19-,21+,25+,26+,27+,28-,30-,31+/m1/s1
InChIKeyPHIPVGRFEOAPFW-CBMVUBAJSA-N
MW602.63 g/mol
LogP2.89
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate (PubChem CID 171381794) has the molecular formula C31H38O12 and a molecular weight of 602.63 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate
PubChem CID171381794
Molecular FormulaC31H38O12
Molecular Weight602.63 g/mol
Exact Mass602.24
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2c(O)ccc3c2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H38O12/c1-14(32)39-25-26(40-15(2)33)28(41-16(3)34)30(43-27(25)29(37)38-5)42-24-20-7-6-19-18(17(20)8-10-22(24)35)12-13-31(4)21(19)9-11-23(31)36/h8,10,18-19,21,25-28,30,35H,6-7,9,11-13H2,1-5H3/t18-,19-,21+,25+,26+,27+,28-,30-,31+/m1/s1
InChIKeyPHIPVGRFEOAPFW-CBMVUBAJSA-N
XLogP2.89
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate with MolForge

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylate
CID 14016218
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
13-methyl-3,4-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634767
methyl (3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 46781505
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylate
CID 10876199
methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
CID 46783008
[(8R,9S,13S,14S)-13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169433067

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate (CID 171381794) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2c(O)ccc3c2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate?
The InChIKey is PHIPVGRFEOAPFW-CBMVUBAJSA-N. The full InChI is InChI=1S/C31H38O12/c1-14(32)39-25-26(40-15(2)33)28(41-16(3)34)30(43-27(25)29(37)38-5)42-24-20-7-6-19-18(17(20)8-10-22(24)35)12-13-31(4)21(19)9-11-23(31)36/h8,10,18-19,21,25-28,30,35H,6-7,9,11-13H2,1-5H3/t18-,19-,21+,25+,26+,27+,28-,30-,31+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate has a molecular weight of 602.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 171381794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).