(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one

C29H40O3S — CID 167490574

IUPAC(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C1CCC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O3S/c1-20(19-33(31,32)23-8-5-4-6-9-23)25-10-7-11-26-24-13-12-21-18-22(30)14-16-28(21,2)27(24)15-17-29(25,26)3/h4-6,8-9,12,20,24-27H,7,10-11,13-19H2,1-3H3/t20-,24+,25?,26+,27+,28+,29-/m1/s1
InChIKeyISENOEQQMGVDJN-KNICTVNKSA-N
MW468.70 g/mol
LogP6.63
Rot. Bonds4

About (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one

(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one (PubChem CID 167490574) has the molecular formula C29H40O3S and a molecular weight of 468.70 g/mol. Its IUPAC name is (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one
PubChem CID167490574
Molecular FormulaC29H40O3S
Molecular Weight468.70 g/mol
Exact Mass468.27
IUPAC Name(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C1CCC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O3S/c1-20(19-33(31,32)23-8-5-4-6-9-23)25-10-7-11-26-24-13-12-21-18-22(30)14-16-28(21,2)27(24)15-17-29(25,26)3/h4-6,8-9,12,20,24-27H,7,10-11,13-19H2,1-3H3/t20-,24+,25?,26+,27+,28+,29-/m1/s1
InChIKeyISENOEQQMGVDJN-KNICTVNKSA-N
XLogP6.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one?
The IUPAC name of (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one (CID 167490574) is (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one is C[C@H](CS(=O)(=O)c1ccccc1)C1CCC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one?
The InChIKey is ISENOEQQMGVDJN-KNICTVNKSA-N. The full InChI is InChI=1S/C29H40O3S/c1-20(19-33(31,32)23-8-5-4-6-9-23)25-10-7-11-26-24-13-12-21-18-22(30)14-16-28(21,2)27(24)15-17-29(25,26)3/h4-6,8-9,12,20,24-27H,7,10-11,13-19H2,1-3H3/t20-,24+,25?,26+,27+,28+,29-/m1/s1.
What are the key properties of (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one?
(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one has a molecular weight of 468.70 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one is sourced from PubChem (CID 167490574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).