(8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one

C33H37NO3 — CID 90980689

IUPAC(8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C4(c5ccc(-c6cccnc6)cc54)C(O)(C=CCO)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C33H37NO3/c1-30-13-3-7-25(30)24-10-9-23-19-29(36)33(32(37,14-5-17-35)31(23,2)26(24)12-15-30)27-11-8-21(18-28(27)33)22-6-4-16-34-20-22/h4-6,8,11,14,16,18-20,24-26,35,37H,3,7,9-10,12-13,15,17H2,1-2H3/t24-,25-,26-,30-,31-,32?,33?/m0/s1
InChIKeyGPBNGPSAHYAPKY-QOTYCPTFSA-N
MW495.66 g/mol
LogP5.77
Rot. Bonds3

About (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one

(8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one (PubChem CID 90980689) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one
PubChem CID90980689
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Name(8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C4(c5ccc(-c6cccnc6)cc54)C(O)(C=CCO)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C33H37NO3/c1-30-13-3-7-25(30)24-10-9-23-19-29(36)33(32(37,14-5-17-35)31(23,2)26(24)12-15-30)27-11-8-21(18-28(27)33)22-6-4-16-34-20-22/h4-6,8,11,14,16,18-20,24-26,35,37H,3,7,9-10,12-13,15,17H2,1-2H3/t24-,25-,26-,30-,31-,32?,33?/m0/s1
InChIKeyGPBNGPSAHYAPKY-QOTYCPTFSA-N
XLogP5.77
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one?
The IUPAC name of (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one (CID 90980689) is (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C4(c5ccc(-c6cccnc6)cc54)C(O)(C=CCO)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one?
The InChIKey is GPBNGPSAHYAPKY-QOTYCPTFSA-N. The full InChI is InChI=1S/C33H37NO3/c1-30-13-3-7-25(30)24-10-9-23-19-29(36)33(32(37,14-5-17-35)31(23,2)26(24)12-15-30)27-11-8-21(18-28(27)33)22-6-4-16-34-20-22/h4-6,8,11,14,16,18-20,24-26,35,37H,3,7,9-10,12-13,15,17H2,1-2H3/t24-,25-,26-,30-,31-,32?,33?/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one?
(8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one has a molecular weight of 495.66 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-1-hydroxy-1-(3-hydroxyprop-1-enyl)-10,13-dimethyl-3'-pyridin-3-ylspiro[6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,7'-bicyclo[4.1.0]hepta-1(6),2,4-triene]-3-one is sourced from PubChem (CID 90980689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).