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

C36H50O14 — CID 90715599

IUPACmethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(OC2C=C3CC(OC(C)=O)CC[C@]3(C)C3CC[C@]4(C)C(OC(C)=O)CCC4C23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H50O14/c1-17(37)44-23-11-13-35(6)22(15-23)16-26(28-24-9-10-27(45-18(2)38)36(24,7)14-12-25(28)35)49-34-32(48-21(5)41)30(47-20(4)40)29(46-19(3)39)31(50-34)33(42)43-8/h16,23-32,34H,9-15H2,1-8H3/t23?,24?,25?,26?,27?,28?,29-,30-,31-,32+,34?,35-,36-/m0/s1
InChIKeyJYVUVUBYVHBRSA-YGTHLHKESA-N
MW706.78 g/mol
LogP3.50
Rot. Bonds8

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

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate (PubChem CID 90715599) has the molecular formula C36H50O14 and a molecular weight of 706.78 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate
PubChem CID90715599
Molecular FormulaC36H50O14
Molecular Weight706.78 g/mol
Exact Mass706.32
IUPAC Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(OC2C=C3CC(OC(C)=O)CC[C@]3(C)C3CC[C@]4(C)C(OC(C)=O)CCC4C23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H50O14/c1-17(37)44-23-11-13-35(6)22(15-23)16-26(28-24-9-10-27(45-18(2)38)36(24,7)14-12-25(28)35)49-34-32(48-21(5)41)30(47-20(4)40)29(46-19(3)39)31(50-34)33(42)43-8/h16,23-32,34H,9-15H2,1-8H3/t23?,24?,25?,26?,27?,28?,29-,30-,31-,32+,34?,35-,36-/m0/s1
InChIKeyJYVUVUBYVHBRSA-YGTHLHKESA-N
XLogP3.50
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10916485
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69043656
methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S,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]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
CID 11787487
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 71316486
[(3S,8S,9S,10R,13S,14S)-7,17-diformyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 175581917
methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate
CID 169432726

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate (CID 90715599) is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1OC(OC2C=C3CC(OC(C)=O)CC[C@]3(C)C3CC[C@]4(C)C(OC(C)=O)CCC4C23)[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)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate?
The InChIKey is JYVUVUBYVHBRSA-YGTHLHKESA-N. The full InChI is InChI=1S/C36H50O14/c1-17(37)44-23-11-13-35(6)22(15-23)16-26(28-24-9-10-27(45-18(2)38)36(24,7)14-12-25(28)35)49-34-32(48-21(5)41)30(47-20(4)40)29(46-19(3)39)31(50-34)33(42)43-8/h16,23-32,34H,9-15H2,1-8H3/t23?,24?,25?,26?,27?,28?,29-,30-,31-,32+,34?,35-,36-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate has a molecular weight of 706.78 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 90715599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).