(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

C21H33NO2 — CID 177144198

IUPAC(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CNCCO)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C21H33NO2/c1-14(2)16-6-8-21(3)9-7-17-18(20(16)21)5-4-15(12-19(17)24)13-22-10-11-23/h4-5,14,17,19,22-24H,6-13H2,1-3H3/t17-,19+,21-/m1/s1
InChIKeyLHMJKKHKQAGIKF-SLYNCCJLSA-N
MW331.50 g/mol
LogP3.35
Rot. Bonds5

About (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144198) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144198
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CNCCO)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C21H33NO2/c1-14(2)16-6-8-21(3)9-7-17-18(20(16)21)5-4-15(12-19(17)24)13-22-10-11-23/h4-5,14,17,19,22-24H,6-13H2,1-3H3/t17-,19+,21-/m1/s1
InChIKeyLHMJKKHKQAGIKF-SLYNCCJLSA-N
XLogP3.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5S)-2-[(1S)-1-[(3S,6bS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
CID 122206476
(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144134
8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144168
(3aS,5aR,6S)-8-[(cyclopropylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144216
8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144250
N-[[(3aS,5aR,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl]methyl]cyclobutanecarboxamide
CID 177144273
2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]acetamide
CID 177144313
(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea
CID 177144329
2-[1-(3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol
CID 4677797
Despiro Cyclopamine
CID 45038911
(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,6bS,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
CID 92328760
(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,6bS,11aR,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
CID 93089887

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144198) is (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(CNCCO)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1.
What is the InChIKey of (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is LHMJKKHKQAGIKF-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H33NO2/c1-14(2)16-6-8-21(3)9-7-17-18(20(16)21)5-4-15(12-19(17)24)13-22-10-11-23/h4-5,14,17,19,22-24H,6-13H2,1-3H3/t17-,19+,21-/m1/s1.
What are the key properties of (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 331.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).