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

C20H28O5S — CID 18598684

IUPAC(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H28O5S/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/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
InChIKeyIVGMRLZCENUTQD-MISYRCLQSA-N
MW380.51 g/mol
LogP3.77
Rot. Bonds4

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

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 18598684) has the molecular formula C20H28O5S and a molecular weight of 380.51 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.

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
PubChem CID18598684
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H28O5S/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/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
InChIKeyIVGMRLZCENUTQD-MISYRCLQSA-N
XLogP3.77
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;hydrate
CID 88685927
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine)
CID 173417438
(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
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid
CID 88686571
calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
CID 155679271
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
CID 24806142
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium
CID 139190244
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206

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?
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 (CID 18598684) is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic 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?
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 is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.
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?
The InChIKey is IVGMRLZCENUTQD-MISYRCLQSA-N. The full InChI is InChI=1S/C20H28O5S/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/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/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?
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 18598684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).