(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C27H32ClN7O2 — CID 155551825

IUPAC(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cc(Cn4cnc5c(Cl)ncnc54)nn3)C[C@@H]12
InChIInChI=1S/C27H32ClN7O2/c1-26-7-5-17(36)9-15(26)3-4-18-19(26)6-8-27(2)20(18)10-21(23(27)37)35-12-16(32-33-35)11-34-14-31-22-24(28)29-13-30-25(22)34/h3,12-14,17-21,36H,4-11H2,1-2H3/t17-,18+,19-,20-,21-,26-,27-/m0/s1
InChIKeyDSUQGGIEFUZHCP-LHCFXBJASA-N
MW522.05 g/mol
LogP4.16
Rot. Bonds3

About (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 155551825) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID155551825
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cc(Cn4cnc5c(Cl)ncnc54)nn3)C[C@@H]12
InChIInChI=1S/C27H32ClN7O2/c1-26-7-5-17(36)9-15(26)3-4-18-19(26)6-8-27(2)20(18)10-21(23(27)37)35-12-16(32-33-35)11-34-14-31-22-24(28)29-13-30-25(22)34/h3,12-14,17-21,36H,4-11H2,1-2H3/t17-,18+,19-,20-,21-,26-,27-/m0/s1
InChIKeyDSUQGGIEFUZHCP-LHCFXBJASA-N
XLogP4.16
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 155551825) is (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cc(Cn4cnc5c(Cl)ncnc54)nn3)C[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is DSUQGGIEFUZHCP-LHCFXBJASA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-26-7-5-17(36)9-15(26)3-4-18-19(26)6-8-27(2)20(18)10-21(23(27)37)35-12-16(32-33-35)11-34-14-31-22-24(28)29-13-30-25(22)34/h3,12-14,17-21,36H,4-11H2,1-2H3/t17-,18+,19-,20-,21-,26-,27-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 522.05 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 155551825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).