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

C24H36O8S-2 — CID 23259473

IUPAC(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C24H38O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-18,20,22,26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKeyJGHRQSPLBBPGAX-RRWYKFPJSA-L
MW484.61 g/mol
LogP1.81
Rot. Bonds6

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

(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 23259473) has the molecular formula C24H36O8S-2 and a molecular weight of 484.61 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID23259473
Molecular FormulaC24H36O8S-2
Molecular Weight484.61 g/mol
Exact Mass484.21
IUPAC Name(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C24H38O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-18,20,22,26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKeyJGHRQSPLBBPGAX-RRWYKFPJSA-L
XLogP1.81
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-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

(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
2-[[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 87272141
2-[[(4R)-4-[(10S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 54416610
(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
(4R)-4-[(10S,12S,13R)-12-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 139588120
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
(6R)-6-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284225
disodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
CID 169442204
disodium;2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
CID 171380956
[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
CID 101336928
(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23259490
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-formyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 86739534

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 23259473) is (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-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 (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is JGHRQSPLBBPGAX-RRWYKFPJSA-L. The full InChI is InChI=1S/C24H38O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-18,20,22,26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-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 484.61 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-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 23259473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).