methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

C30H48O7S — CID 10792815

IUPACmethyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILESCOC(=O)[C@H]1C2CCC3=C(CC[C@]4(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]34C)[C@@]2(C)CC[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C30H48O7S/c1-18(2)16-20(31)17-19(3)21-10-14-30(6)23-8-9-24-26(27(32)36-7)25(37-38(33,34)35)12-13-28(24,4)22(23)11-15-29(21,30)5/h16,19-21,24-26,31H,8-15,17H2,1-7H3,(H,33,34,35)/t19-,20+,21-,24?,25+,26+,28-,29-,30+/m1/s1
InChIKeyCJTOMRNUZCVNGX-GSQMWDSUSA-N
MW552.77 g/mol
LogP6.04
Rot. Bonds7

About methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate

methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (PubChem CID 10792815) has the molecular formula C30H48O7S and a molecular weight of 552.77 g/mol. Its IUPAC name is methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
PubChem CID10792815
Molecular FormulaC30H48O7S
Molecular Weight552.77 g/mol
Exact Mass552.31
IUPAC Namemethyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILESCOC(=O)[C@H]1C2CCC3=C(CC[C@]4(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]34C)[C@@]2(C)CC[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C30H48O7S/c1-18(2)16-20(31)17-19(3)21-10-14-30(6)23-8-9-24-26(27(32)36-7)25(37-38(33,34)35)12-13-28(24,4)22(23)11-15-29(21,30)5/h16,19-21,24-26,31H,8-15,17H2,1-7H3,(H,33,34,35)/t19-,20+,21-,24?,25+,26+,28-,29-,30+/m1/s1
InChIKeyCJTOMRNUZCVNGX-GSQMWDSUSA-N
XLogP6.04
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate with MolForge

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Related Compounds

[(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 54049103
methyl (1S,3R,6S,7S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-6-sulfooxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 10626503
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
(6R)-6-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 24862540
2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate
CID 556214
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
CID 162921830
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 124916563
[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10950014
acetic acid;17-(1-iodopropan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22296951

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
The IUPAC name of methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate (CID 10792815) is methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate.
What is the SMILES notation for methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
The canonical SMILES for methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is COC(=O)[C@H]1C2CCC3=C(CC[C@]4(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]34C)[C@@]2(C)CC[C@@H]1OS(=O)(=O)O.
What is the InChIKey of methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
The InChIKey is CJTOMRNUZCVNGX-GSQMWDSUSA-N. The full InChI is InChI=1S/C30H48O7S/c1-18(2)16-20(31)17-19(3)21-10-14-30(6)23-8-9-24-26(27(32)36-7)25(37-38(33,34)35)12-13-28(24,4)22(23)11-15-29(21,30)5/h16,19-21,24-26,31H,8-15,17H2,1-7H3,(H,33,34,35)/t19-,20+,21-,24?,25+,26+,28-,29-,30+/m1/s1.
What are the key properties of methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate?
methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate has a molecular weight of 552.77 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-10,13,14-trimethyl-3-sulfooxy-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate is sourced from PubChem (CID 10792815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).