tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate

C38H56N2O5 — CID 171454303

IUPACtert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CN(CCO)C(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C38H56N2O5/c1-23-12-15-38(22-40(18-19-41)32(44)45-33(3,4)5)17-16-37(10)30(29(38)24(23)2)26(42)20-28-35(8)21-25(39-11)31(43)34(6,7)27(35)13-14-36(28,37)9/h20-21,23-24,27,29-30,41H,12-19,22H2,1-10H3/t23-,24+,27+,29+,30-,35+,36-,37-,38-/m1/s1
InChIKeyUFXWTHSTCXDZFL-KJNVIZMASA-N
MW620.88 g/mol
LogP7.64
Rot. Bonds4

About tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 171454303) has the molecular formula C38H56N2O5 and a molecular weight of 620.88 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID171454303
Molecular FormulaC38H56N2O5
Molecular Weight620.88 g/mol
Exact Mass620.42
IUPAC Nametert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CN(CCO)C(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C38H56N2O5/c1-23-12-15-38(22-40(18-19-41)32(44)45-33(3,4)5)17-16-37(10)30(29(38)24(23)2)26(42)20-28-35(8)21-25(39-11)31(43)34(6,7)27(35)13-14-36(28,37)9/h20-21,23-24,27,29-30,41H,12-19,22H2,1-10H3/t23-,24+,27+,29+,30-,35+,36-,37-,38-/m1/s1
InChIKeyUFXWTHSTCXDZFL-KJNVIZMASA-N
XLogP7.64
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454230
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-8a-hydroxy-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454383
N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 171454248
tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
CID 139291282
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 158805726
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-2-isocyano-8a-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454338
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 149177979
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-11-(2-aminoacetyl)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 163612139
[[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 159009000
tert-butyl N-[[3-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 155791568
tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
CID 171454374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate (CID 171454303) is tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(CN(CCO)C(=O)OC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is UFXWTHSTCXDZFL-KJNVIZMASA-N. The full InChI is InChI=1S/C38H56N2O5/c1-23-12-15-38(22-40(18-19-41)32(44)45-33(3,4)5)17-16-37(10)30(29(38)24(23)2)26(42)20-28-35(8)21-25(39-11)31(43)34(6,7)27(35)13-14-36(28,37)9/h20-21,23-24,27,29-30,41H,12-19,22H2,1-10H3/t23-,24+,27+,29+,30-,35+,36-,37-,38-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 620.88 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 171454303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).