(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide

C23H37NO — CID 70593704

IUPAC(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
SMILESC=CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1CC(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H37NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h6,9,16-17,19-20H,1,7-8,10-15H2,2-5H3,(H,24,25)/t17?,19-,20+,22+,23+/m0/s1
InChIKeyZQCDZIDWYHXOMQ-FPIBIJKYSA-N
MW343.56 g/mol
LogP5.50
Rot. Bonds4

About (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide

(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide (PubChem CID 70593704) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
PubChem CID70593704
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
SMILESC=CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1CC(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H37NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h6,9,16-17,19-20H,1,7-8,10-15H2,2-5H3,(H,24,25)/t17?,19-,20+,22+,23+/m0/s1
InChIKeyZQCDZIDWYHXOMQ-FPIBIJKYSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide (CID 70593704) is (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide is C=CCNC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1CC(C(C)C)CC[C@@H]12.
What is the InChIKey of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The InChIKey is ZQCDZIDWYHXOMQ-FPIBIJKYSA-N. The full InChI is InChI=1S/C23H37NO/c1-6-14-24-21(25)23(5)13-7-12-22(4)19-10-8-17(16(2)3)15-18(19)9-11-20(22)23/h6,9,16-17,19-20H,1,7-8,10-15H2,2-5H3,(H,24,25)/t17?,19-,20+,22+,23+/m0/s1.
What are the key properties of (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide has a molecular weight of 343.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 70593704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).