[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C23H32O8S — CID 45379228

IUPAC[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H32O8S/c1-21-7-5-18-19(23(21,26)9-6-17(21)14-10-20(25)30-12-14)3-2-15-11-16(31-32(27,28)29)4-8-22(15,18)13-24/h10,13,15-19,26H,2-9,11-12H2,1H3,(H,27,28,29)/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
InChIKeyLQKIRCWMZFJFKX-NNNAONFXSA-N
MW468.57 g/mol
LogP2.61
Rot. Bonds4

About [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 45379228) has the molecular formula C23H32O8S and a molecular weight of 468.57 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
PubChem CID45379228
Molecular FormulaC23H32O8S
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H32O8S/c1-21-7-5-18-19(23(21,26)9-6-17(21)14-10-20(25)30-12-14)3-2-15-11-16(31-32(27,28)29)4-8-22(15,18)13-24/h10,13,15-19,26H,2-9,11-12H2,1H3,(H,27,28,29)/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
InChIKeyLQKIRCWMZFJFKX-NNNAONFXSA-N
XLogP2.61
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(3R,5R,8S,9S,10R,13R,14R,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 124900539
[(9S,10R,13R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 44667025
(3S,5S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10095
(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 162964650
(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 162950763
[2-[[10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 73157248
(3S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 88934162
3,14,15-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 562295
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan
CID 163140969
[(3S,5S,8R,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448527

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 45379228) is [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
The InChIKey is LQKIRCWMZFJFKX-NNNAONFXSA-N. The full InChI is InChI=1S/C23H32O8S/c1-21-7-5-18-19(23(21,26)9-6-17(21)14-10-20(25)30-12-14)3-2-15-11-16(31-32(27,28)29)4-8-22(15,18)13-24/h10,13,15-19,26H,2-9,11-12H2,1H3,(H,27,28,29)/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate?
[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 468.57 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 45379228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).