(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C28H47N3O2 — CID 71506287

IUPAC(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCN1CCN([C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)[C@@H](N5CCOCC5)C[C@@H]43)C2)CC1
InChIInChI=1S/C28H47N3O2/c1-27-8-6-21(30-12-10-29(3)11-13-30)18-20(27)4-5-22-23(27)7-9-28(2)24(22)19-25(26(28)32)31-14-16-33-17-15-31/h20-25H,4-19H2,1-3H3/t20-,21+,22+,23-,24-,25-,27-,28-/m0/s1
InChIKeyHKCKUBTYEIHNHU-GFVGFMOYSA-N
MW457.70 g/mol
LogP3.52
Rot. Bonds2

About (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 71506287) has the molecular formula C28H47N3O2 and a molecular weight of 457.70 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID71506287
Molecular FormulaC28H47N3O2
Molecular Weight457.70 g/mol
Exact Mass457.37
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCN1CCN([C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)[C@@H](N5CCOCC5)C[C@@H]43)C2)CC1
InChIInChI=1S/C28H47N3O2/c1-27-8-6-21(30-12-10-29(3)11-13-30)18-20(27)4-5-22-23(27)7-9-28(2)24(22)19-25(26(28)32)31-14-16-33-17-15-31/h20-25H,4-19H2,1-3H3/t20-,21+,22+,23-,24-,25-,27-,28-/m0/s1
InChIKeyHKCKUBTYEIHNHU-GFVGFMOYSA-N
XLogP3.52
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.70
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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CID 89371595
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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CID 143427802
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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 71506287) is (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CN1CCN([C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)[C@@H](N5CCOCC5)C[C@@H]43)C2)CC1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is HKCKUBTYEIHNHU-GFVGFMOYSA-N. The full InChI is InChI=1S/C28H47N3O2/c1-27-8-6-21(30-12-10-29(3)11-13-30)18-20(27)4-5-22-23(27)7-9-28(2)24(22)19-25(26(28)32)31-14-16-33-17-15-31/h20-25H,4-19H2,1-3H3/t20-,21+,22+,23-,24-,25-,27-,28-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 457.70 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,16S)-10,13-dimethyl-3-(4-methylpiperazin-1-yl)-16-morpholin-4-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).