N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine

C24H29N5O — CID 10668890

IUPACN-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine
SMILESCOc1ccc2c(c1)[C@@H](Nc1ncnc3nc[nH]c13)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C24H29N5O/c1-24-8-3-4-19(24)17-11-20(29-23-21-22(26-12-25-21)27-13-28-23)18-10-14(30-2)5-6-15(18)16(17)7-9-24/h5-6,10,12-13,16-17,19-20H,3-4,7-9,11H2,1-2H3,(H2,25,26,27,28,29)/t16-,17-,19+,20+,24+/m1/s1
InChIKeyLFNUZFBGDQTABZ-SIRRTAETSA-N
MW403.53 g/mol
LogP5.22
Rot. Bonds3

About N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine

N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine (PubChem CID 10668890) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine
PubChem CID10668890
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine
SMILESCOc1ccc2c(c1)[C@@H](Nc1ncnc3nc[nH]c13)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C24H29N5O/c1-24-8-3-4-19(24)17-11-20(29-23-21-22(26-12-25-21)27-13-28-23)18-10-14(30-2)5-6-15(18)16(17)7-9-24/h5-6,10,12-13,16-17,19-20H,3-4,7-9,11H2,1-2H3,(H2,25,26,27,28,29)/t16-,17-,19+,20+,24+/m1/s1
InChIKeyLFNUZFBGDQTABZ-SIRRTAETSA-N
XLogP5.22
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine?
The IUPAC name of N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine (CID 10668890) is N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine.
What is the SMILES notation for N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine?
The canonical SMILES for N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine is COc1ccc2c(c1)[C@@H](Nc1ncnc3nc[nH]c13)C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine?
The InChIKey is LFNUZFBGDQTABZ-SIRRTAETSA-N. The full InChI is InChI=1S/C24H29N5O/c1-24-8-3-4-19(24)17-11-20(29-23-21-22(26-12-25-21)27-13-28-23)18-10-14(30-2)5-6-15(18)16(17)7-9-24/h5-6,10,12-13,16-17,19-20H,3-4,7-9,11H2,1-2H3,(H2,25,26,27,28,29)/t16-,17-,19+,20+,24+/m1/s1.
What are the key properties of N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine?
N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine has a molecular weight of 403.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-7H-purin-6-amine is sourced from PubChem (CID 10668890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).