3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

C27H34N2O2 — CID 90073057

IUPAC3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
SMILESCNc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C27H34N2O2/c1-27-11-10-22-21-9-7-20(29-2)14-17(21)6-8-23(22)24(27)15-19(25(27)30)13-16-4-3-5-18(12-16)26(28)31/h3-5,7,9,12,14,19,22-25,29-30H,6,8,10-11,13,15H2,1-2H3,(H2,28,31)/t19-,22?,23?,24?,25-,27-/m0/s1
InChIKeyLRYRBKHWINWRRY-SLBJSBGYSA-N
MW418.58 g/mol
LogP4.51
Rot. Bonds4

About 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (PubChem CID 90073057) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
PubChem CID90073057
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
SMILESCNc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C27H34N2O2/c1-27-11-10-22-21-9-7-20(29-2)14-17(21)6-8-23(22)24(27)15-19(25(27)30)13-16-4-3-5-18(12-16)26(28)31/h3-5,7,9,12,14,19,22-25,29-30H,6,8,10-11,13,15H2,1-2H3,(H2,28,31)/t19-,22?,23?,24?,25-,27-/m0/s1
InChIKeyLRYRBKHWINWRRY-SLBJSBGYSA-N
XLogP4.51
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide with MolForge

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Related Compounds

3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
CID 75030680
3-[[(13S,16R,17S)-17-hydroxy-3-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811481
3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811448
3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 53494954
13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67348472
benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 70627413
2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
CID 163694097
(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 123539394
(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318182
ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
CID 102298502
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007

Frequently Asked Questions

What is the IUPAC name of 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The IUPAC name of 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (CID 90073057) is 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The canonical SMILES for 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is CNc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O.
What is the InChIKey of 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The InChIKey is LRYRBKHWINWRRY-SLBJSBGYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-27-11-10-22-21-9-7-20(29-2)14-17(21)6-8-23(22)24(27)15-19(25(27)30)13-16-4-3-5-18(12-16)26(28)31/h3-5,7,9,12,14,19,22-25,29-30H,6,8,10-11,13,15H2,1-2H3,(H2,28,31)/t19-,22?,23?,24?,25-,27-/m0/s1.
What are the key properties of 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide has a molecular weight of 418.58 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is sourced from PubChem (CID 90073057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).