(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid

C24H37NO7S2 — CID 88686054

IUPAC(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.N[C@@H](CCS)C(=O)O
InChIInChI=1S/C20H28O5S.C4H9NO2S/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;5-3(1-2-8)4(6)7/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);3,8H,1-2,5H2,(H,6,7)/t17-,19-,20-;3-/m10/s1
InChIKeyPEUFHVYYOZOQLJ-CEQNXPNISA-N
MW515.69 g/mol
LogP3.49
Rot. Bonds7

About (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid (PubChem CID 88686054) has the molecular formula C24H37NO7S2 and a molecular weight of 515.69 g/mol. Its IUPAC name is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid
PubChem CID88686054
Molecular FormulaC24H37NO7S2
Molecular Weight515.69 g/mol
Exact Mass515.20
IUPAC Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.N[C@@H](CCS)C(=O)O
InChIInChI=1S/C20H28O5S.C4H9NO2S/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;5-3(1-2-8)4(6)7/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);3,8H,1-2,5H2,(H,6,7)/t17-,19-,20-;3-/m10/s1
InChIKeyPEUFHVYYOZOQLJ-CEQNXPNISA-N
XLogP3.49
TPSA154.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
The IUPAC name of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid (CID 88686054) is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
The canonical SMILES for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.N[C@@H](CCS)C(=O)O.
What is the InChIKey of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
The InChIKey is PEUFHVYYOZOQLJ-CEQNXPNISA-N. The full InChI is InChI=1S/C20H28O5S.C4H9NO2S/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;5-3(1-2-8)4(6)7/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);3,8H,1-2,5H2,(H,6,7)/t17-,19-,20-;3-/m10/s1.
What are the key properties of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid?
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid has a molecular weight of 515.69 g/mol, XLogP of 3.49, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 88686054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).