N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide

C30H41NO7S — CID 177144255

IUPACN-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide
SMILESCC(C)C1=C2C3=CC=C(NS(=O)(=O)c4ccccc4)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C30H41NO7S/c1-18(2)21-12-13-29(3)14-15-30(4)22(25(21)29)11-10-19(31-39(35,36)20-8-6-5-7-9-20)16-24(30)38-28-27(34)26(33)23(32)17-37-28/h5-11,18,23-24,26-28,31-34H,12-17H2,1-4H3/t23-,24+,26+,27-,28+,29-,30-/m1/s1
InChIKeyYPFFCVPNDLNECP-IDCRBEQPSA-N
MW559.73 g/mol
LogP3.56
Rot. Bonds6

About N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide

N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide (PubChem CID 177144255) has the molecular formula C30H41NO7S and a molecular weight of 559.73 g/mol. Its IUPAC name is N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide
PubChem CID177144255
Molecular FormulaC30H41NO7S
Molecular Weight559.73 g/mol
Exact Mass559.26
IUPAC NameN-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide
SMILESCC(C)C1=C2C3=CC=C(NS(=O)(=O)c4ccccc4)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C30H41NO7S/c1-18(2)21-12-13-29(3)14-15-30(4)22(25(21)29)11-10-19(31-39(35,36)20-8-6-5-7-9-20)16-24(30)38-28-27(34)26(33)23(32)17-37-28/h5-11,18,23-24,26-28,31-34H,12-17H2,1-4H3/t23-,24+,26+,27-,28+,29-,30-/m1/s1
InChIKeyYPFFCVPNDLNECP-IDCRBEQPSA-N
XLogP3.56
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide?
The IUPAC name of N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide (CID 177144255) is N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide.
What is the SMILES notation for N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide?
The canonical SMILES for N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide is CC(C)C1=C2C3=CC=C(NS(=O)(=O)c4ccccc4)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide?
The InChIKey is YPFFCVPNDLNECP-IDCRBEQPSA-N. The full InChI is InChI=1S/C30H41NO7S/c1-18(2)21-12-13-29(3)14-15-30(4)22(25(21)29)11-10-19(31-39(35,36)20-8-6-5-7-9-20)16-24(30)38-28-27(34)26(33)23(32)17-37-28/h5-11,18,23-24,26-28,31-34H,12-17H2,1-4H3/t23-,24+,26+,27-,28+,29-,30-/m1/s1.
What are the key properties of N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide?
N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide has a molecular weight of 559.73 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide is sourced from PubChem (CID 177144255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).