6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one

C32H38N2O2 — CID 58115435

IUPAC6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one
SMILESCn1ncc2c1[C@@]1(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H]2CCCC(=O)CCc1ccccc1
InChIInChI=1S/C32H38N2O2/c1-32-18-17-26-25-16-14-24(36)19-22(25)12-15-28(26)30(32)27(29-20-33-34(2)31(29)32)10-6-9-23(35)13-11-21-7-4-3-5-8-21/h3-5,7-8,14,16,19-20,26-28,30,36H,6,9-13,15,17-18H2,1-2H3/t26-,27-,28-,30+,32+/m1/s1
InChIKeyZEWFBSSOYLSYIJ-DFAXNXLVSA-N
MW482.67 g/mol
LogP6.61
Rot. Bonds7

About 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one

6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one (PubChem CID 58115435) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one.

Molecular Properties

Compound Name6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one
PubChem CID58115435
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one
SMILESCn1ncc2c1[C@@]1(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H]2CCCC(=O)CCc1ccccc1
InChIInChI=1S/C32H38N2O2/c1-32-18-17-26-25-16-14-24(36)19-22(25)12-15-28(26)30(32)27(29-20-33-34(2)31(29)32)10-6-9-23(35)13-11-21-7-4-3-5-8-21/h3-5,7-8,14,16,19-20,26-28,30,36H,6,9-13,15,17-18H2,1-2H3/t26-,27-,28-,30+,32+/m1/s1
InChIKeyZEWFBSSOYLSYIJ-DFAXNXLVSA-N
XLogP6.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one with MolForge

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Related Compounds

4-(16-hydroxy-6,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,13(18),14,16-pentaen-3-yl)butanal;N-methyl-1-phenylmethanamine
CID 143335702
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 66859246
(8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115426
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
CID 66859764
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid
CID 140560703
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one?
The IUPAC name of 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one (CID 58115435) is 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one.
What is the SMILES notation for 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one?
The canonical SMILES for 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one is Cn1ncc2c1[C@@]1(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H]2CCCC(=O)CCc1ccccc1.
What is the InChIKey of 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one?
The InChIKey is ZEWFBSSOYLSYIJ-DFAXNXLVSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-32-18-17-26-25-16-14-24(36)19-22(25)12-15-28(26)30(32)27(29-20-33-34(2)31(29)32)10-6-9-23(35)13-11-21-7-4-3-5-8-21/h3-5,7-8,14,16,19-20,26-28,30,36H,6,9-13,15,17-18H2,1-2H3/t26-,27-,28-,30+,32+/m1/s1.
What are the key properties of 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one?
6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one has a molecular weight of 482.67 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R,3S,9S,12S)-16-hydroxy-7,9-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-1-phenylhexan-3-one is sourced from PubChem (CID 58115435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).