3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C23H31NO5 — CID 172952635

IUPAC3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-28H,2-9,12H2,1H3/b24-13+/t16-,17-,18+,19+,21-,22-,23-/m1/s1
InChIKeyHSAWPLMZZCZALC-KTYIGFORSA-N
MW401.50 g/mol
LogP2.96
Rot. Bonds2

About 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 172952635) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID172952635
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-28H,2-9,12H2,1H3/b24-13+/t16-,17-,18+,19+,21-,22-,23-/m1/s1
InChIKeyHSAWPLMZZCZALC-KTYIGFORSA-N
XLogP2.96
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

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Related Compounds

3-[(3S,10S,13R,14S)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 26765
3-[(8S,9R,10S,13R,14S,17S)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 125032558
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
(3S,8R,9S,10S,13R,14R,17S)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 99573846
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
3-[(3S,8S,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162855953
3-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70046157
(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 124770517
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
3-[(1R,3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 133065669
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 172952635) is 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is HSAWPLMZZCZALC-KTYIGFORSA-N. The full InChI is InChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-28H,2-9,12H2,1H3/b24-13+/t16-,17-,18+,19+,21-,22-,23-/m1/s1.
What are the key properties of 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 401.50 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,8S,9S,10S,13R,14R,17R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 172952635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).