(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

C27H41NO2 — CID 93089887

IUPAC(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
SMILESCC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)CC[C@@H]2C1=C[C@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3/t15-,17-,19-,21-,22+,24-,25+,26-,27-/m0/s1
InChIKeyMNUNKCHZNVYRDJ-VEBTWXCXSA-N
MW411.63 g/mol
LogP4.76
Rot. Bonds2

About (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

(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 (PubChem CID 93089887) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93089887
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(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
SMILESCC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)CC[C@@H]2C1=C[C@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3/t15-,17-,19-,21-,22+,24-,25+,26-,27-/m0/s1
InChIKeyMNUNKCHZNVYRDJ-VEBTWXCXSA-N
XLogP4.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)CC[C@@H]2C1=C[C@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is MNUNKCHZNVYRDJ-VEBTWXCXSA-N. The full InChI is InChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3/t15-,17-,19-,21-,22+,24-,25+,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.63 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93089887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).