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

C27H33NO3 — CID 71457500

IUPAC3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
SMILESC[C@]12CC[C@@H]3c4ccc(CO)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C27H33NO3/c1-27-10-9-22-21-7-5-17(15-29)13-18(21)6-8-23(22)24(27)14-20(25(27)30)12-16-3-2-4-19(11-16)26(28)31/h2-5,7,11,13,20,22-25,29-30H,6,8-10,12,14-15H2,1H3,(H2,28,31)/t20-,22+,23+,24-,25-,27-/m0/s1
InChIKeyIKSFCPMMGSHHDO-PJKONWPJSA-N
MW419.57 g/mol
LogP3.96
Rot. Bonds4

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

3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (PubChem CID 71457500) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
PubChem CID71457500
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
SMILESC[C@]12CC[C@@H]3c4ccc(CO)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C27H33NO3/c1-27-10-9-22-21-7-5-17(15-29)13-18(21)6-8-23(22)24(27)14-20(25(27)30)12-16-3-2-4-19(11-16)26(28)31/h2-5,7,11,13,20,22-25,29-30H,6,8-10,12,14-15H2,1H3,(H2,28,31)/t20-,22+,23+,24-,25-,27-/m0/s1
InChIKeyIKSFCPMMGSHHDO-PJKONWPJSA-N
XLogP3.96
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (CID 71457500) is 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The canonical SMILES for 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is C[C@]12CC[C@@H]3c4ccc(CO)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O.
What is the InChIKey of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
The InChIKey is IKSFCPMMGSHHDO-PJKONWPJSA-N. The full InChI is InChI=1S/C27H33NO3/c1-27-10-9-22-21-7-5-17(15-29)13-18(21)6-8-23(22)24(27)14-20(25(27)30)12-16-3-2-4-19(11-16)26(28)31/h2-5,7,11,13,20,22-25,29-30H,6,8-10,12,14-15H2,1H3,(H2,28,31)/t20-,22+,23+,24-,25-,27-/m0/s1.
What are the key properties of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?
3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide has a molecular weight of 419.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-3-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is sourced from PubChem (CID 71457500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).