(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate

C20H27O5S- — CID 171150747

IUPAC(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
SMILESCOC(=O)[C@@H]1CCC[C@]2(C)c3cc(S(=O)(=O)[O-])c(C(C)C)cc3CC[C@H]12
InChIInChI=1S/C20H28O5S/c1-12(2)15-10-13-7-8-16-14(19(21)25-4)6-5-9-20(16,3)17(13)11-18(15)26(22,23)24/h10-12,14,16H,5-9H2,1-4H3,(H,22,23,24)/p-1/t14-,16-,20+/m1/s1
InChIKeySBJMXNNMKVDLSZ-KKVAFCGZSA-M
MW379.50 g/mol
LogP3.51
Rot. Bonds3

About (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate

(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate (PubChem CID 171150747) has the molecular formula C20H27O5S- and a molecular weight of 379.50 g/mol. Its IUPAC name is (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate.

Molecular Properties

Compound Name(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
PubChem CID171150747
Molecular FormulaC20H27O5S-
Molecular Weight379.50 g/mol
Exact Mass379.16
IUPAC Name(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate
SMILESCOC(=O)[C@@H]1CCC[C@]2(C)c3cc(S(=O)(=O)[O-])c(C(C)C)cc3CC[C@H]12
InChIInChI=1S/C20H28O5S/c1-12(2)15-10-13-7-8-16-14(19(21)25-4)6-5-9-20(16,3)17(13)11-18(15)26(22,23)24/h10-12,14,16H,5-9H2,1-4H3,(H,22,23,24)/p-1/t14-,16-,20+/m1/s1
InChIKeySBJMXNNMKVDLSZ-KKVAFCGZSA-M
XLogP3.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
CID 146256432
sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
CID 24892838
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
CID 67472797
4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid
CID 67472832
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone
CID 142474567
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655
2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 67472803
2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 67472837
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
CID 162424073
6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
CID 500009

Frequently Asked Questions

What is the IUPAC name of (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate?
The IUPAC name of (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate (CID 171150747) is (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate.
What is the SMILES notation for (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate?
The canonical SMILES for (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate is COC(=O)[C@@H]1CCC[C@]2(C)c3cc(S(=O)(=O)[O-])c(C(C)C)cc3CC[C@H]12.
What is the InChIKey of (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate?
The InChIKey is SBJMXNNMKVDLSZ-KKVAFCGZSA-M. The full InChI is InChI=1S/C20H28O5S/c1-12(2)15-10-13-7-8-16-14(19(21)25-4)6-5-9-20(16,3)17(13)11-18(15)26(22,23)24/h10-12,14,16H,5-9H2,1-4H3,(H,22,23,24)/p-1/t14-,16-,20+/m1/s1.
What are the key properties of (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate?
(4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate has a molecular weight of 379.50 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonate is sourced from PubChem (CID 171150747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).