(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide

C29H42N2O6 — CID 90009429

IUPAC(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC[C@]12CC[C@H](NC(=O)N3CC[C@@H](O)C3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H42N2O6/c1-26-10-5-19(30-25(34)31-14-9-20(32)16-31)15-28(26,35)12-7-23-22(26)6-11-27(2)21(8-13-29(23,27)36)18-3-4-24(33)37-17-18/h3-4,17,19-23,32,35-36H,5-16H2,1-2H3,(H,30,34)/t19-,20+,21+,22-,23+,26+,27+,28-,29-/m0/s1
InChIKeyONHSAXQGHMAOBG-KPFDEVCFSA-N
MW514.66 g/mol
LogP3.14
Rot. Bonds2

About (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 90009429) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID90009429
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Name(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC[C@]12CC[C@H](NC(=O)N3CC[C@@H](O)C3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H42N2O6/c1-26-10-5-19(30-25(34)31-14-9-20(32)16-31)15-28(26,35)12-7-23-22(26)6-11-27(2)21(8-13-29(23,27)36)18-3-4-24(33)37-17-18/h3-4,17,19-23,32,35-36H,5-16H2,1-2H3,(H,30,34)/t19-,20+,21+,22-,23+,26+,27+,28-,29-/m0/s1
InChIKeyONHSAXQGHMAOBG-KPFDEVCFSA-N
XLogP3.14
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 90009429) is (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide is C[C@]12CC[C@H](NC(=O)N3CC[C@@H](O)C3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is ONHSAXQGHMAOBG-KPFDEVCFSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-26-10-5-19(30-25(34)31-14-9-20(32)16-31)15-28(26,35)12-7-23-22(26)6-11-27(2)21(8-13-29(23,27)36)18-3-4-24(33)37-17-18/h3-4,17,19-23,32,35-36H,5-16H2,1-2H3,(H,30,34)/t19-,20+,21+,22-,23+,26+,27+,28-,29-/m0/s1.
What are the key properties of (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 3.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 90009429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).