(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C27H37NO5 — CID 15948917

IUPAC(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)N4CCOCC4)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C27H37NO5/c1-27-9-8-19-20(7-6-17-14-22(29)23(32-2)16-21(17)19)26(27)18(15-24(27)30)4-3-5-25(31)28-10-12-33-13-11-28/h14,16,18-20,26,29H,3-13,15H2,1-2H3/t18-,19+,20-,26+,27-/m1/s1
InChIKeyLHFOISNIKZNICH-JEOHVYTBSA-N
MW455.60 g/mol
LogP4.08
Rot. Bonds5

About (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 15948917) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID15948917
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)N4CCOCC4)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C27H37NO5/c1-27-9-8-19-20(7-6-17-14-22(29)23(32-2)16-21(17)19)26(27)18(15-24(27)30)4-3-5-25(31)28-10-12-33-13-11-28/h14,16,18-20,26,29H,3-13,15H2,1-2H3/t18-,19+,20-,26+,27-/m1/s1
InChIKeyLHFOISNIKZNICH-JEOHVYTBSA-N
XLogP4.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 15948917) is (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)N4CCOCC4)CC(=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is LHFOISNIKZNICH-JEOHVYTBSA-N. The full InChI is InChI=1S/C27H37NO5/c1-27-9-8-19-20(7-6-17-14-22(29)23(32-2)16-21(17)19)26(27)18(15-24(27)30)4-3-5-25(31)28-10-12-33-13-11-28/h14,16,18-20,26,29H,3-13,15H2,1-2H3/t18-,19+,20-,26+,27-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 455.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 15948917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).