(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H39NO7 — CID 139025905

IUPAC(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12CC[C@H](O[C@@H]3OC(C(=O)O)[C@H](O)C(O)C3O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@H]12
InChIInChI=1S/C30H39NO7/c1-29-11-9-18(37-28-25(34)23(32)24(33)26(38-28)27(35)36)14-17(29)5-6-19-21-8-7-20(16-4-3-13-31-15-16)30(21,2)12-10-22(19)29/h3-5,7,13,15,18-19,21-26,28,32-34H,6,8-12,14H2,1-2H3,(H,35,36)/t18-,19-,21+,22+,23?,24+,25?,26?,28+,29-,30+/m0/s1
InChIKeyKPALNZWCXXEGPL-NCRYLZMQSA-N
MW525.64 g/mol
LogP3.32
Rot. Bonds4

About (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139025905) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID139025905
Molecular FormulaC30H39NO7
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12CC[C@H](O[C@@H]3OC(C(=O)O)[C@H](O)C(O)C3O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@H]12
InChIInChI=1S/C30H39NO7/c1-29-11-9-18(37-28-25(34)23(32)24(33)26(38-28)27(35)36)14-17(29)5-6-19-21-8-7-20(16-4-3-13-31-15-16)30(21,2)12-10-22(19)29/h3-5,7,13,15,18-19,21-26,28,32-34H,6,8-12,14H2,1-2H3,(H,35,36)/t18-,19-,21+,22+,23?,24+,25?,26?,28+,29-,30+/m0/s1
InChIKeyKPALNZWCXXEGPL-NCRYLZMQSA-N
XLogP3.32
TPSA129.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139025905) is (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]12CC[C@H](O[C@@H]3OC(C(=O)O)[C@H](O)C(O)C3O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@H]12.
What is the InChIKey of (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is KPALNZWCXXEGPL-NCRYLZMQSA-N. The full InChI is InChI=1S/C30H39NO7/c1-29-11-9-18(37-28-25(34)23(32)24(33)26(38-28)27(35)36)14-17(29)5-6-19-21-8-7-20(16-4-3-13-31-15-16)30(21,2)12-10-22(19)29/h3-5,7,13,15,18-19,21-26,28,32-34H,6,8-12,14H2,1-2H3,(H,35,36)/t18-,19-,21+,22+,23?,24+,25?,26?,28+,29-,30+/m0/s1.
What are the key properties of (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 525.64 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139025905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).