(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one

C27H47NO2Si — CID 67628553

IUPAC(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one
SMILESCC(C)[Si](O[C@@H]1C=C2NC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C27H47NO2Si/c1-17(2)31(18(3)4,19(5)6)30-21-9-12-27(8)23-10-11-26(7)15-20(29)13-24(26)22(23)16-28-25(27)14-21/h14,17-19,21-24,28H,9-13,15-16H2,1-8H3/t21-,22+,23-,24-,26+,27+/m0/s1
InChIKeyCRELDCKGIUKAKC-QNLCIIDDSA-N
MW445.76 g/mol
LogP6.85
Rot. Bonds5

About (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one

(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one (PubChem CID 67628553) has the molecular formula C27H47NO2Si and a molecular weight of 445.76 g/mol. Its IUPAC name is (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one.

Molecular Properties

Compound Name(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one
PubChem CID67628553
Molecular FormulaC27H47NO2Si
Molecular Weight445.76 g/mol
Exact Mass445.34
IUPAC Name(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one
SMILESCC(C)[Si](O[C@@H]1C=C2NC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)(C(C)C)C(C)C
InChIInChI=1S/C27H47NO2Si/c1-17(2)31(18(3)4,19(5)6)30-21-9-12-27(8)23-10-11-26(7)15-20(29)13-24(26)22(23)16-28-25(27)14-21/h14,17-19,21-24,28H,9-13,15-16H2,1-8H3/t21-,22+,23-,24-,26+,27+/m0/s1
InChIKeyCRELDCKGIUKAKC-QNLCIIDDSA-N
XLogP6.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.76
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one?
The IUPAC name of (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one (CID 67628553) is (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one.
What is the SMILES notation for (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one?
The canonical SMILES for (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one is CC(C)[Si](O[C@@H]1C=C2NC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)(C(C)C)C(C)C.
What is the InChIKey of (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one?
The InChIKey is CRELDCKGIUKAKC-QNLCIIDDSA-N. The full InChI is InChI=1S/C27H47NO2Si/c1-17(2)31(18(3)4,19(5)6)30-21-9-12-27(8)23-10-11-26(7)15-20(29)13-24(26)22(23)16-28-25(27)14-21/h14,17-19,21-24,28H,9-13,15-16H2,1-8H3/t21-,22+,23-,24-,26+,27+/m0/s1.
What are the key properties of (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one?
(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one has a molecular weight of 445.76 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one is sourced from PubChem (CID 67628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).