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

C26H41NO — CID 22811409

IUPAC(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
SMILESC=CCN(CC=C)C(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1CC(C(C)C)CC[C@H]12
InChIInChI=1S/C26H41NO/c1-7-16-27(17-8-2)24(28)26(6)15-9-14-25(5)22-12-10-20(19(3)4)18-21(22)11-13-23(25)26/h7-8,11,19-20,22-23H,1-2,9-10,12-18H2,3-6H3/t20?,22-,23?,25-,26+/m1/s1
InChIKeyTUFKAUKLWDPSJN-IEZBTVRWSA-N
MW383.62 g/mol
LogP6.40
Rot. Bonds6

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

(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide (PubChem CID 22811409) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
PubChem CID22811409
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
SMILESC=CCN(CC=C)C(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1CC(C(C)C)CC[C@H]12
InChIInChI=1S/C26H41NO/c1-7-16-27(17-8-2)24(28)26(6)15-9-14-25(5)22-12-10-20(19(3)4)18-21(22)11-13-23(25)26/h7-8,11,19-20,22-23H,1-2,9-10,12-18H2,3-6H3/t20?,22-,23?,25-,26+/m1/s1
InChIKeyTUFKAUKLWDPSJN-IEZBTVRWSA-N
XLogP6.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide (CID 22811409) is (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide is C=CCN(CC=C)C(=O)[C@@]1(C)CCC[C@@]2(C)C1CC=C1CC(C(C)C)CC[C@H]12.
What is the InChIKey of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The InChIKey is TUFKAUKLWDPSJN-IEZBTVRWSA-N. The full InChI is InChI=1S/C26H41NO/c1-7-16-27(17-8-2)24(28)26(6)15-9-14-25(5)22-12-10-20(19(3)4)18-21(22)11-13-23(25)26/h7-8,11,19-20,22-23H,1-2,9-10,12-18H2,3-6H3/t20?,22-,23?,25-,26+/m1/s1.
What are the key properties of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide has a molecular weight of 383.62 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-N,N-bis(prop-2-enyl)-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 22811409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).