(3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol

C25H35NO3 — CID 66574281

IUPAC(3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol
SMILESC[C@]12CC[C@H](O)[C@H](O)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C25H35NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-5,7,14,17-19,21-22,27-29H,6,8-13,15H2,1-2H3/t17-,18+,19+,21+,22-,23-,24+,25-/m1/s1
InChIKeyVOJCRCXJCNNVLD-NKYSGMRHSA-N
MW397.56 g/mol
LogP3.65
Rot. Bonds2

About (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol

(3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol (PubChem CID 66574281) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol.

Molecular Properties

Compound Name(3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol
PubChem CID66574281
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name(3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol
SMILESC[C@]12CC[C@H](O)[C@H](O)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C25H35NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-5,7,14,17-19,21-22,27-29H,6,8-13,15H2,1-2H3/t17-,18+,19+,21+,22-,23-,24+,25-/m1/s1
InChIKeyVOJCRCXJCNNVLD-NKYSGMRHSA-N
XLogP3.65
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol?
The IUPAC name of (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol (CID 66574281) is (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol.
What is the SMILES notation for (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol?
The canonical SMILES for (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol is C[C@]12CC[C@H](O)[C@H](O)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1.
What is the InChIKey of (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol?
The InChIKey is VOJCRCXJCNNVLD-NKYSGMRHSA-N. The full InChI is InChI=1S/C25H35NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-5,7,14,17-19,21-22,27-29H,6,8-13,15H2,1-2H3/t17-,18+,19+,21+,22-,23-,24+,25-/m1/s1.
What are the key properties of (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol?
(3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol has a molecular weight of 397.56 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol is sourced from PubChem (CID 66574281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).