(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide

C22H29NO3 — CID 127041981

IUPAC(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESC#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C22H29NO3/c1-6-11-23-20(25)15-12-14-7-8-18-21(2,3)19(24)9-10-22(18,4)16(14)13-17(15)26-5/h1,12-13,18-19,24H,7-11H2,2-5H3,(H,23,25)/t18-,19-,22+/m0/s1
InChIKeyKQDHWFGIJZPXLC-CNNODRBYSA-N
MW355.48 g/mol
LogP3.06
Rot. Bonds3

About (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide

(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 127041981) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID127041981
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESC#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C22H29NO3/c1-6-11-23-20(25)15-12-14-7-8-18-21(2,3)19(24)9-10-22(18,4)16(14)13-17(15)26-5/h1,12-13,18-19,24H,7-11H2,2-5H3,(H,23,25)/t18-,19-,22+/m0/s1
InChIKeyKQDHWFGIJZPXLC-CNNODRBYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide with MolForge

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Related Compounds

1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one
CID 127040192
(4bS,7S,8aR)-7-hydroxy-3-methoxy-N-(2-methoxyphenyl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 134141654
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
CID 127042312
[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 127038495
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648
1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 163002569
(4aS,10aR)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 516395
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763500
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111

Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 127041981) is (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide is C#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is KQDHWFGIJZPXLC-CNNODRBYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-6-11-23-20(25)15-12-14-7-8-18-21(2,3)19(24)9-10-22(18,4)16(14)13-17(15)26-5/h1,12-13,18-19,24H,7-11H2,2-5H3,(H,23,25)/t18-,19-,22+/m0/s1.
What are the key properties of (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 127041981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).