(8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C23H29NO2 — CID 57067766

IUPAC(8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C=C(C#CCC)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H29NO2/c1-4-5-6-14-13-17-21(24)18(25)10-12-22(17,2)16-9-11-23(3)15(20(14)16)7-8-19(23)26/h13,15-17,20,24H,4,7-12H2,1-3H3/b24-21-/t15-,16-,17?,20-,22+,23-/m0/s1
InChIKeyKHUFXHHIVHXKIU-QJDMCZQGSA-N
MW351.49 g/mol
LogP4.36
Rot. Bonds

About (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57067766) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57067766
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C=C(C#CCC)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H29NO2/c1-4-5-6-14-13-17-21(24)18(25)10-12-22(17,2)16-9-11-23(3)15(20(14)16)7-8-19(23)26/h13,15-17,20,24H,4,7-12H2,1-3H3/b24-21-/t15-,16-,17?,20-,22+,23-/m0/s1
InChIKeyKHUFXHHIVHXKIU-QJDMCZQGSA-N
XLogP4.36
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57067766) is (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)CC[C@@]2(C)C1C=C(C#CCC)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is KHUFXHHIVHXKIU-QJDMCZQGSA-N. The full InChI is InChI=1S/C23H29NO2/c1-4-5-6-14-13-17-21(24)18(25)10-12-22(17,2)16-9-11-23(3)15(20(14)16)7-8-19(23)26/h13,15-17,20,24H,4,7-12H2,1-3H3/b24-21-/t15-,16-,17?,20-,22+,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 351.49 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-7-but-1-ynyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57067766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).