2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde

C33H60O3Si2 — CID 101048076

IUPAC2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde
SMILESCC#C[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)[C@@H]1CC=O
InChIInChI=1S/C33H60O3Si2/c1-14-19-33(9)27(18-21-34)26-16-15-24-22-25(35-37(10,11)30(2,3)4)17-20-32(24,8)28(26)23-29(33)36-38(12,13)31(5,6)7/h21,24-29H,15-18,20,22-23H2,1-13H3/t24-,25-,26-,27-,28-,29+,32-,33+/m0/s1
InChIKeyPLGCQGOHZZTJBQ-QWUDUMTJSA-N
MW561.01 g/mol
LogP9.24
Rot. Bonds6

About 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde

2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde (PubChem CID 101048076) has the molecular formula C33H60O3Si2 and a molecular weight of 561.01 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde
PubChem CID101048076
Molecular FormulaC33H60O3Si2
Molecular Weight561.01 g/mol
Exact Mass560.41
IUPAC Name2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde
SMILESCC#C[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)[C@@H]1CC=O
InChIInChI=1S/C33H60O3Si2/c1-14-19-33(9)27(18-21-34)26-16-15-24-22-25(35-37(10,11)30(2,3)4)17-20-32(24,8)28(26)23-29(33)36-38(12,13)31(5,6)7/h21,24-29H,15-18,20,22-23H2,1-13H3/t24-,25-,26-,27-,28-,29+,32-,33+/m0/s1
InChIKeyPLGCQGOHZZTJBQ-QWUDUMTJSA-N
XLogP9.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde (CID 101048076) is 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde is CC#C[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)[C@@H]1CC=O.
What is the InChIKey of 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde?
The InChIKey is PLGCQGOHZZTJBQ-QWUDUMTJSA-N. The full InChI is InChI=1S/C33H60O3Si2/c1-14-19-33(9)27(18-21-34)26-16-15-24-22-25(35-37(10,11)30(2,3)4)17-20-32(24,8)28(26)23-29(33)36-38(12,13)31(5,6)7/h21,24-29H,15-18,20,22-23H2,1-13H3/t24-,25-,26-,27-,28-,29+,32-,33+/m0/s1.
What are the key properties of 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde?
2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde has a molecular weight of 561.01 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,4aS,4bS,7S,8aS,10aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4b-dimethyl-2-prop-1-ynyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetaldehyde is sourced from PubChem (CID 101048076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).