(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C25H38O6S2 — CID 100969015

IUPAC(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2OCCCCCS
InChIInChI=1S/C25H38O6S2/c1-16(2)17-13-18-19(14-21(17)33(28,29)30)24(3)9-8-10-25(4,23(26)27)22(24)15-20(18)31-11-6-5-7-12-32/h13-14,16,20,22,32H,5-12,15H2,1-4H3,(H,26,27)(H,28,29,30)/t20?,22-,24?,25-/m1/s1
InChIKeyQUECPEWNUNKYAK-YURUHWHTSA-N
MW498.71 g/mol
LogP5.77
Rot. Bonds9

About (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 100969015) has the molecular formula C25H38O6S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID100969015
Molecular FormulaC25H38O6S2
Molecular Weight498.71 g/mol
Exact Mass498.21
IUPAC Name(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2OCCCCCS
InChIInChI=1S/C25H38O6S2/c1-16(2)17-13-18-19(14-21(17)33(28,29)30)24(3)9-8-10-25(4,23(26)27)22(24)15-20(18)31-11-6-5-7-12-32/h13-14,16,20,22,32H,5-12,15H2,1-4H3,(H,26,27)(H,28,29,30)/t20?,22-,24?,25-/m1/s1
InChIKeyQUECPEWNUNKYAK-YURUHWHTSA-N
XLogP5.77
TPSA100.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 100969015) is (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2OCCCCCS.
What is the InChIKey of (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is QUECPEWNUNKYAK-YURUHWHTSA-N. The full InChI is InChI=1S/C25H38O6S2/c1-16(2)17-13-18-19(14-21(17)33(28,29)30)24(3)9-8-10-25(4,23(26)27)22(24)15-20(18)31-11-6-5-7-12-32/h13-14,16,20,22,32H,5-12,15H2,1-4H3,(H,26,27)(H,28,29,30)/t20?,22-,24?,25-/m1/s1.
What are the key properties of (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 498.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10aR)-1,4a-dimethyl-7-propan-2-yl-9-(5-sulfanylpentoxy)-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 100969015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).