(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C18H25NO — CID 46228156

IUPAC(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N)cc3[C@H]1CC2
InChIInChI=1S/C18H25NO/c1-18-7-2-3-15(18)13-5-4-11-9-17(20)16(19)10-14(11)12(13)6-8-18/h9-10,12-13,15,20H,2-8,19H2,1H3/t12-,13+,15-,18-/m0/s1
InChIKeyCETJFKFFUITIEB-HRJSJKBJSA-N
MW271.40 g/mol
LogP4.22
Rot. Bonds

About (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 46228156) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID46228156
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N)cc3[C@H]1CC2
InChIInChI=1S/C18H25NO/c1-18-7-2-3-15(18)13-5-4-11-9-17(20)16(19)10-14(11)12(13)6-8-18/h9-10,12-13,15,20H,2-8,19H2,1H3/t12-,13+,15-,18-/m0/s1
InChIKeyCETJFKFFUITIEB-HRJSJKBJSA-N
XLogP4.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 46228156) is (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N)cc3[C@H]1CC2.
What is the InChIKey of (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is CETJFKFFUITIEB-HRJSJKBJSA-N. The full InChI is InChI=1S/C18H25NO/c1-18-7-2-3-15(18)13-5-4-11-9-17(20)16(19)10-14(11)12(13)6-8-18/h9-10,12-13,15,20H,2-8,19H2,1H3/t12-,13+,15-,18-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 271.40 g/mol, XLogP of 4.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46228156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).